NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3080	3.246	5.818	A₁	0.9597
3080	3.247	71.63	B₂	0.9597
3080	3.247	38.54	A₁	0.9597
3079	3.247	5.198	B₂	0.9597
3078	3.249	27.27	A₁	0.9597
3078	3.249	7.52	B₂	0.9597
3065	3.262	0.3382	A₁	0.9597
3065	3.262	1.194	B₂	0.9597
3065	3.263	1.756	A₁	0.9597
3064	3.263	4.639	B₂	0.9597
3063	3.265	5.914	A₁	0.9597
3063	3.265	4.187	B₂	0.9597
3062	3.266	0.0057	A₁	0.9597
3062	3.266	13.53	B₂	0.9597
3061	3.267	9.108	A₁	0.9597
3061	3.267	0.0852	B₂	0.9597
3059	3.269	4.694	A₁	0.9597
2914	3.432	0.8223	B₁	0.9597
2893	3.456	0.0676	A₁	0.9597
1625	6.153	8.329	A₁	0.9691
1620	6.171	59.28	B₂	0.9691
1610	6.211	114.1	A₁	0.9691
1604	6.234	12.71	B₂	0.9691
1599	6.253	130.8	A₁	0.9691
1596	6.267	131.3	B₂	0.9691
1591	6.287	316.2	A₁	0.9691
1584	6.314	0.0914	A₁	0.9691
1584	6.315	92.56	B₂	0.9691
1573	6.355	12.58	A₁	0.9691
1567	6.381	33.02	B₂	0.9691
1564	6.393	34.97	A₁	0.9691
1553	6.439	191	B₂	0.9691
1543	6.48	0.2818	B₂	0.9691
1519	6.581	41.72	A₁	0.9691
1519	6.584	0.0021	B₂	0.9691
1500	6.666	39.74	B₂	0.9691
1494	6.692	9.102	A₁	0.9691
1494	6.695	5.204	B₂	0.9691
1485	6.732	0.5016	A₁	0.9691
1471	6.799	1.038	A₁	0.9691
1466	6.82	5.627	A₁	0.9691
1465	6.827	6.335	B₂	0.9691
1459	6.853	2.981	A₁	0.9691
1451	6.89	3.424	B₂	0.9691
1444	6.924	2.371	B₂	0.9691
1440	6.945	9.122	A₁	0.9691
1428	7.001	12.22	B₂	0.9691
1421	7.035	1.605	A₁	0.9691
1414	7.074	0.1682	B₂	0.9691
1412	7.083	0.0038	B₂	0.9691
1410	7.093	0.8316	A₁	0.9691
1404	7.125	2.709	A₁	0.9691
1402	7.132	0.8914	A₁	0.9691
1399	7.15	0.0698	B₂	0.9691
1392	7.184	56.01	A₁	0.9691
1392	7.186	2.802	B₂	0.9691
1390	7.195	1.288	B₂	0.9691
1385	7.221	3.472	B₂	0.9691
1380	7.248	24.2	A₁	0.9691
1374	7.28	6.77	B₂	0.9691
1373	7.283	0.275	A₁	0.9691
1363	7.339	9.248	B₂	0.9691
1360	7.353	0.0002	A₁	0.9691
1357	7.37	70.93	A₁	0.9691
1350	7.408	29.39	B₂	0.9691
1334	7.496	164.4	A₁	0.9691
1332	7.505	1.034	B₂	0.9691
1314	7.608	515.1	B₂	0.9691
1311	7.627	1.573	A₁	0.9691
1301	7.687	16.84	A₁	0.9691
1297	7.709	12.5	B₂	0.9691
1282	7.798	10.37	B₂	0.9691
1275	7.844	138.5	A₁	0.9691
1274	7.846	47.02	A₁	0.9691
1273	7.853	2.25	B₂	0.9691
1271	7.871	0.5155	A₁	0.9691
1259	7.94	0.0199	B₂	0.9691
1233	8.111	38.23	B₂	0.9691
1225	8.162	1.815	A₁	0.9691
1214	8.239	2.321	A₁	0.9691
1199	8.343	0.1136	B₂	0.9691
1188	8.417	0	A₂	0.9691
1188	8.418	0.6614	A₁	0.9691
1186	8.43	12.64	B₂	0.9691
1179	8.478	29.16	B₂	0.9691
1177	8.494	67.76	A₁	0.9691
1176	8.503	41.07	A₁	0.9691
1161	8.61	101.9	B₂	0.9691
1159	8.63	17.43	B₂	0.9691
1159	8.63	24.8	A₁	0.9691
1153	8.672	3.724	A₁	0.9691
1147	8.715	20.44	B₂	0.9691
1115	8.966	5.291	A₁	0.9691
1108	9.027	1.236	B₂	0.9691
1099	9.103	18.63	A₁	0.9691
1095	9.136	3.902	B₂	0.9691
1077	9.286	0.0222	B₂	0.9691
1028	9.725	1.714	A₁	0.9794
1027	9.735	1.026	B₂	0.9794
993.9	10.06	1.34	A₁	0.9794
991	10.09	13.31	B₂	0.9794
987.6	10.13	0.0445	A₁	0.9794
975	10.26	2.246	B₂	0.9794
971.8	10.29	0.0009	B₁	0.9794
970.6	10.3	0	A₂	0.9794
968.5	10.33	0.0002	B₁	0.9794
967.4	10.34	0.1467	A₁	0.9794
965	10.36	0	A₂	0.9794
964.9	10.36	0.5245	B₁	0.9794
962.6	10.39	0	A₂	0.9794
921.6	10.85	46.1	B₁	0.9794
910	10.99	79.14	B₁	0.9794
902.8	11.08	0	A₂	0.9794
897.8	11.14	39.7	B₁	0.9794
890.6	11.23	0	A₂	0.9794
886.7	11.28	1.117	B₁	0.9794
876.4	11.41	0.7213	A₁	0.9794
849.6	11.77	0.5	B₂	0.9794
832.4	12.01	0.718	A₁	0.9794
831.1	12.03	3.34	B₂	0.9794
831	12.03	0	A₂	0.9794
825.6	12.11	5.281	B₂	0.9794
822	12.17	3.843	B₁	0.9794
821.9	12.17	0.0816	A₁	0.9794
820.8	12.18	0	A₂	0.9794
811.7	12.32	0.6979	B₂	0.9794
811.3	12.33	0.7711	A₁	0.9794
807.6	12.38	2.531	B₁	0.9794
797.5	12.54	0	A₂	0.9794
791	12.64	42.12	B₁	0.9794
751.1	13.31	2.479	A₁	0.9794
750.6	13.32	1.726	B₂	0.9794
746.4	13.4	0	A₂	0.9794
742.9	13.46	0.0488	B₁	0.9794
742.4	13.47	0.004	B₂	0.9794
741.4	13.49	0	A₂	0.9794
739.7	13.52	0.0136	B₁	0.9794
733.6	13.63	0	A₂	0.9794
725.2	13.79	7.071	B₁	0.9794
705	14.18	2.756	A₁	0.9794
701.1	14.26	3.868	B₁	0.9794
683.7	14.63	0.5944	B₁	0.9794
680.5	14.69	0	A₂	0.9794
647.8	15.44	4.632	B₂	0.9794
647.2	15.45	0.3636	A₁	0.9794
644.3	15.52	0.1145	B₂	0.9794
640.7	15.61	3.095	A₁	0.9794
628	15.92	0.2453	B₁	0.9794
623.5	16.04	0	A₂	0.9794
621.3	16.1	0.0266	A₁	0.9794
616.2	16.23	0.0001	B₂	0.9794
611.3	16.36	4.169	A₁	0.9794
604.3	16.55	0.0019	B₁	0.9794
603.9	16.56	0	A₂	0.9794
596.7	16.76	0.1699	B₁	0.9794
594.5	16.82	0	A₂	0.9794
589.6	16.96	1.031	B₂	0.9794
586.7	17.05	0	A₂	0.9794
583.9	17.13	4.121	A₁	0.9794
580.6	17.22	3.446	B₁	0.9794
567	17.64	0	A₂	0.9794
564.3	17.72	10.11	B₁	0.9794
562.3	17.78	0.3801	A₁	0.9794
561.6	17.81	0.3426	B₂	0.9794
560.6	17.84	0	A₂	0.9794
535.2	18.69	2.95	B₁	0.9794
533.1	18.76	0.7033	B₁	0.9794
528.9	18.91	0.9231	B₂	0.9794
524.9	19.05	0.0011	B₂	0.9794
516.6	19.36	0	A₂	0.9794
493.8	20.25	3.954	B₂	0.9794
493.2	20.27	2.727	A₁	0.9794
485.3	20.6	0.0027	B₂	0.9794
478.4	20.9	0.3578	A₁	0.9794
462.2	21.64	0.0644	B₂	0.9794
457.6	21.85	0.1068	A₁	0.9794
450.4	22.2	0.0147	B₁	0.9794
441.5	22.65	0	A₂	0.9794
414.7	24.11	0.3909	B₁	0.9794
391.5	25.54	0.2209	B₁	0.9794
390.8	25.59	0.1134	B₁	0.9794
388.5	25.74	0	A₂	0.9794
384.6	26	0.0024	A₁	0.9794
384	26.04	0	A₂	0.9794
373.4	26.78	0.0575	B₁	0.9794
370.7	26.98	0.8483	B₂	0.9794
367.9	27.18	0.5256	A₁	0.9794
354.7	28.2	0.0202	B₁	0.9794
348.1	28.73	0	A₂	0.9794
338.2	29.56	0.2871	B₂	0.9794
322.3	31.03	0.0025	A₁	0.9794
319	31.35	0.4623	B₁	0.9794
302	33.12	0	A₂	0.9794
286	34.97	0	A₂	0.9794
265.1	37.72	4.287	B₂	0.9794
261.7	38.22	3.953	A₁	0.9794
259.1	38.59	5.427	B₁	0.9794
247.7	40.38	4.408	B₂	0.9794
247.4	40.43	3.347	A₁	0.9794
232.5	43.02	0.2435	B₁	0.9794
229.7	43.54	0	A₂	0.9794
226.7	44.1	2.573	B₁	0.9794
211.6	47.26	0	A₂	0.9794
178.4	56.05	0.6837	B₁	0.9794
140.7	71.05	0	A₂	0.9794
132.1	75.71	0.09	B₁	0.9794
129.2	77.4	0	A₂	0.9794
119.8	83.5	0.7241	B₁	0.9794
81.03	123.4	1.313	B₁	0.9794
73.82	135.5	0	A₂	0.9794
56.35	177.5	3.378	B₁	0.9794
38.3	261.1	0	A₂	0.9794
35.2	284.1	0.1221	B₁	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

You are kindly asked to consider the following references for citation when using the database:

Bauschlicher, Jr., C.W., Ricca, A., Boersma, C., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 3.00 WITH UPDATED CONTENT AND THE INTRODUCTION OF MULTIPLE SCALING FACTORS", The Astrophysical Journal Supplement Series, 234, 32, 2018 10.3847/1538-4365/aaa019 — BibTeX - RIS
Boersma, C., Bauschlicher, Jr., C.W., Ricca, A., Mattioda, A.L., Cami, J., Peeters, E., Sánchez de Armas, F., Puerta Saborido, G., Hudgins, D.M., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE VERSION 2.00: UPDATED CONTENT, WEBSITE AND ON/OFFLINE TOOLS", The Astrophysical Journal Supplement Series, 211, 8, 2014 10.1088/0067-0049/211/1/8 — BibTeX - RIS
Mattioda, A.L., Hudgins, D. M., Boersma, C., Ricca, A., Peeters, E., Cami, J., Sánchez de Armas, F., Puerta Saborido, G., Bauschlicher, C.W., J., and Allamandola, L.J. "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: THE LABORATORY SPECTRA", The Astrophysical Journal Supplement Series, 251, 22, 2020 10.3847/1538-4365/abc2c8 — BibTeX - RIS
Ricca, A., Boersma, C., Maragkoudakis, A., Roser, J.E., Shannon, M.J., Allamandola, L.J., Bauschlicher Jr., C.W., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 4.00, SOFTWARE TOOLS, WEBSITE, AND DOCUMENTATION", The Astrophysical Journal Supplement Series, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS